Summary

IMPPAT Phytochemical identifier: IMPHY000262

Phytochemical name: Salicaprin

Synonymous chemical names:
salicapriin, salicaprin

External chemical identifiers:
CID:101939798

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO

InChI:
InChI=1S/C27H30O15/c1-37-16-4-10(2-3-12(16)30)15-7-14(32)20-13(31)5-11(6-17(20)39-15)38-27-25(23(35)21(33)18(8-28)41-27)42-26-24(36)22(34)19(9-29)40-26/h2-7,18-19,21-31,33-36H,8-9H2,1H3/t18-,19+,21+,22+,23+,24-,25-,26+,27-/m1/s1

InChIKey:
IEGZMILPYJMRPV-MJHNRJJVSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)OC)))O)))))))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO

Functional groups:
CO, CO[C@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.726

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Chemical structure download